Isotropic magnetic shielding constants of retinal derivatives in aprotic and protic solvents
We investigate the nuclear isotropic shielding constants σ (13 C) and σ (17 O) of isomers of
retinoic acid and retinal in gas-phase and in chloroform, acetonitrile, methanol, and water
solutions via Monte Carlo simulation and quantum mechanics calculations using the GIAO-
B3LYP/6-311++ G (2d, 2p) approach. Electronic solute polarization effects due to protic and
aprotic solvents are included iteratively and play an important role in the quantitative
determination of oxygen shielding constants. Our MP2/6-31G+(d) results show substantial …
retinoic acid and retinal in gas-phase and in chloroform, acetonitrile, methanol, and water
solutions via Monte Carlo simulation and quantum mechanics calculations using the GIAO-
B3LYP/6-311++ G (2d, 2p) approach. Electronic solute polarization effects due to protic and
aprotic solvents are included iteratively and play an important role in the quantitative
determination of oxygen shielding constants. Our MP2/6-31G+(d) results show substantial …
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